5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one

C21H29NO2S3 — CID 58971887

IUPAC5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCCCCCCN1C(=O)C(C2Sc3ccc(C(C)(C)C)cc3S2)OC1=S
InChIInChI=1S/C21H29NO2S3/c1-5-6-7-8-9-12-22-18(23)17(24-20(22)25)19-26-15-11-10-14(21(2,3)4)13-16(15)27-19/h10-11,13,17,19H,5-9,12H2,1-4H3
InChIKeyCSNZVOCBBHYQLT-UHFFFAOYSA-N
MW423.67 g/mol
LogP5.99
Rot. Bonds7

About 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one

5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 58971887) has the molecular formula C21H29NO2S3 and a molecular weight of 423.67 g/mol. Its IUPAC name is 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID58971887
Molecular FormulaC21H29NO2S3
Molecular Weight423.67 g/mol
Exact Mass423.14
IUPAC Name5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCCCCCCN1C(=O)C(C2Sc3ccc(C(C)(C)C)cc3S2)OC1=S
InChIInChI=1S/C21H29NO2S3/c1-5-6-7-8-9-12-22-18(23)17(24-20(22)25)19-26-15-11-10-14(21(2,3)4)13-16(15)27-19/h10-11,13,17,19H,5-9,12H2,1-4H3
InChIKeyCSNZVOCBBHYQLT-UHFFFAOYSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione
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CID 56641776
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Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one (CID 58971887) is 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one is CCCCCCCN1C(=O)C(C2Sc3ccc(C(C)(C)C)cc3S2)OC1=S.
What is the InChIKey of 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is CSNZVOCBBHYQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S3/c1-5-6-7-8-9-12-22-18(23)17(24-20(22)25)19-26-15-11-10-14(21(2,3)4)13-16(15)27-19/h10-11,13,17,19H,5-9,12H2,1-4H3.
What are the key properties of 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one?
5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 423.67 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-1,3-benzodithiol-2-yl)-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 58971887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).